Published November 8, 2016
| Version v1.2
Software
Open
sunqm/pyscf: PySCF v1.2 release
Authors/Creators
- 1. Princeton University
- 2. brantsandpatents
- 3. Lawrence Berkeley National Laboratory
- 4. @google
- 5. LCPQ
Description
- Added
- State average CASSCF helper function for mixed spin/spatial-symmetry FCI solvers
- Example for transition dipole momentum
- U-CCSD (based on spin-orbital formulation)
- IP/EA/EE-EOM-CCSD
- Function to dump CASSCF canonical orbitals in molden format
- Analytical Fourier transformation for AO and AO product
- Co-iterative augmented hessian (CIAH) orbital optimizer
- Optimized einsum function using numpy.tensordot function
- Burkatzi-Filippi-Dolg pseudo potential
- FCI solver to support integrals which do not have 8-fold symmetry
- Dual interface to call pyFFTW or numpy.fft
- Maximum overlap method (MOM) method for SCF method
- Improved
- Memory usage for MDF method (molecular and PBC systems)
- PBC AO value evaluation performance
- Orbitals space symmetrization
- CASSCF subspace (core, active, external) symmetrization
- Created X2C object to hold X2C functions and parameters
- Boys, Edmiston, Pipek-Mezey Localization with general CIAH optimizer
- PBC integrals to handle ghost atom in PBC calculation
- Asynchronized IO to overlap integration and IO for ao2mo integral transformation
- SCF gradients to eliminate the symmetry forbidden matrix elements
- Fixing orbital ordering for degenerated SCF orbitals
- Efficiency of transpose_sum function
- FCIDUMP output format
- Bugfix
- CASSCF/QMMM interface for the missing term in nuclear repulsion
- Screening small density for MGGA functionals
- Molden interface to handle symmetry broken orbitals
- MP2 density matrix to include HF DM
Files
sunqm/pyscf-v1.2.zip
Files
(3.7 MB)
| Name | Size | Download all |
|---|---|---|
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md5:5e6ddd8f9dbc5b895d6fbec19ead6e3b
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Additional details
Related works
- Is supplement to
- https://github.com/sunqm/pyscf/tree/v1.2 (URL)